2,6-dimethyl-5-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 460325
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C18H23N5O3/c1-11-14(18(26)21-12(2)20-11)9-15(24)23-7-4-5-13(10-23)16(25)17-19-6-8-22(17)3/h6,8,13H,4-5,7,9-10H2,1-3H3,(H,20,21,26)
• InChIKey: ISQKQYYOYOGEKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-{2-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-(2-{3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}-2-oxoethyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.217183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6969908
• LogD (pH = 7.4): -0.6867371
• Log P: -0.6807163
• 摩尔折射率: 96.7816 cm^3
• 极化性: 36.253372 Å^3
• 极化表面积: 96.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.01
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 4